This file was made on June 27, 2015

How to build GAMESS version 5 Dec 2014 (R1)
with CHARMM c39b1 and for earlier/newer versions maybe too.

This is example for 64 bit gnu platforms (gfortran) in parallel, but
it might work with others, too.

The following section is not needed as of c39b1 but anyway may be useful:

------------------------------------------------------------------------
Prior to any of the below it is recommended to check compilation of a
default CHARMM on a 64 bit machine in parallel, ie the following
command should produce working executable.

./install.com gnu M mpif90

Test it with the:

cd test; ./test.com gnu

If compilation was succesfull then your environment is ready to
compile CHARMM with GAMESS. Now perform the cleanup for later compile
command (step 6.):

rm -rf build/gnu_M lib/gnu_M exec/gnu_M
----------------------------------------------------------------------

 1. copy all gamess/source files from GAMESS distribution to CHARMM
    source tree (mkdir source/gamint/gamess first):
    cp -av ~/gamess-orig/gamess/source/* source/gamint/gamess
    rename nmr.src into nmrgms.src in source/gamint/gamess
    rename ewald.src into ewaldgms.src in source/gamint/gamess
    rename vector.src into vector.src_unused in source/gamint/gamess
    rename ga.src into ga.src_unused in source/gamint/gamess

 2. unpack and untar the gamess-20141205.1-charmm.tar.gz file to some
    empty directory and cd into it.

 3. overwrite source/gamint/gamess files from the patch-gamess directory
    in gamess-20141205.1-charmm.tar.gz file
    cp -av patch-gamess/* {charmm-location}/source/gamint/gamess

 4. copy patch-charmm/gmscomp file to build/UNX directory

 5. copy patch-charmm/ddi.src to source/gamint

 6. run standard parallel CHARMM compile:

    ./install.com gnu Q M mpif90
    ./install.com gnu Q M mpif90

    Don't worry about module XXXXXX undefined messages (~30 of them)
    Also due to dependency problems one need to run the command
    twice!!! You may want to define an environment variable:
    export MAKE_COMMAND='make -j 8'
    to speed up the compilation
    All this will not be a problem in the newer versions of CHARMM
    because of switching to cmake

 7. The above should produce a working executable which you may want
    to test and get the following result:
    ABNR>       10-116448.48250     13.05082      4.58542      0.01550

    cd test ; mkdir -p scratch ; rm -f scratch/*
    ../exec/gnu_M/charmm -i cquantumtest/gmstst.inp|grep 'ABNR>'|tail -1

NOTE for older versions:

Depending on the CHARMM version you may experience some name clashes,
ie the subroutine has the same name in the CHARMM and in the
GAMESS. The fix is simply to rename the subroutines and corresponding
calls in one of the programs (usually the one where the problem
routine is defined and used in a single file).